MolNFT v1 · #93281 · protein
Structure of ATP bound rpmatb-bxbclm chimera B3
4GXR · Malonyl CoA synthetase, benzoate-CoA ligase chimeric protein: “Structure of ATP bound rpmatb-bxbclm chimera B3”. X-ray diffraction, 4 ligands (ATP, MG, SO4), 4 pockets (best druggability 0.83). MolNFT v1 #93281 on GenesisL1: 3D…
- PDB
- 4GXR
- Type
- protein
- Length
- 503 residues
- Chains
- 1
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Malonyl CoA synthetase, benzoate-CoA ligase chimeric protein
- EC
- 6.2.1.-
- UniProt
- Q6ND88, Q13WK3
- Ligands
- ATP, MG, SO4, CO3
- Pockets
- 4 · best druggability 0.83
Structure
x-ray diffraction · 1 distinct chain · 32% helix, 25% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Malonyl CoA synthetase, benzoate-CoA ligase chimeric protein (EC 6.2.1.-) | protein | 503 | 32% helix, 25% strand | Q6ND88, Q13WK3 |
Ligands and binding sites
- ATP · Adenosine-5'-triphosphate · ligand · chains A
- MG · Magnesium ion · metal · chains A
- SO4 · Sulfate ion · ion · chains A
- CO3 · Carbonate ion · ion · chains A
- GOL · Glycerol · additive · 4 copies · chains A
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
4 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 902 | 0.83 | 0.85 | 93 | ATP, MG, SO4, CO3 |
| 2 | 167 | 0.50 | 0.78 | 29 | GOL |
| 3 | 86 | 0.46 | 0.81 | 23 | empty |
| 4 | 57 | 0.27 | 0.74 | 16 | empty |
Modifications
Observed in the structure: 28 modified (methylation).
Compared structures
- 4GXR · Structure of ATP bound RpMatB-BxBclM chimera B3 · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt Q6ND88
- Every structure of UniProt Q13WK3
- Elsewhere: RCSB PDB 4GXR · PDBe 4GXR · UniProt Q6ND88 · UniProt Q13WK3
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